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###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2010-06-27
_journal_date_accepted     2010-07-11
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      8
_journal_page_first     o2052
_journal_page_last     o2052
_journal_paper_category     QO
_journal_coeditor_code     FL2307
_publ_contact_author_name     'Jasinski, Jerry P.'
_publ_contact_author_address
;
Department of Chemistry
Keene State College
229 Main Street
Keene, New Hampshire 03435, USA
;
_publ_contact_author_email     jjasinski@keene.edu
_publ_contact_author_fax     ?
_publ_contact_author_phone     '603 358-2563'
_publ_section_title
;
4-(1H-Benzimidazol-2-ylmethoxy)-3-ethoxybenzaldehyde trihydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Jasinski, Jerry P.'
;
Department of Chemistry
Keene State College
229 Main Street
Keene, NH 03435-2001, USA
;
    'Braley, Adam N.'
;
Department of Chemistry
Keene State College
229 Main Street
Keene, NH 03435-2001, USA
;
    'Samshuddin, S.'
;
Department of Studies in Chemistry
Mangalore University
Mangalagangotri 574 199, India
;
    'Narayana, B.'
;
Department of Studies in Chemistry
Mangalore University
Mangalagangotri 574 199, India
;
    'Yathirajan, H. S.'
;
Department of Studies in Chemistry
University of Mysore
Manasagangotri, Mysore 570 006, India
;
data_I
_chemical_name_systematic
;
4-(1H-Benzimidazol-2-ylmethoxy)-3-ethoxybenzaldehyde trihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H16 N2 O3, 3(H2 O)'
_chemical_formula_sum     'C17 H22 N2 O6'
_chemical_formula_iupac     'C17 H16 N2 O3, 3H2 O'
_chemical_formula_weight     350.37
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_HALL     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     7.3020(15)
_cell_length_b     9.3170(19)
_cell_length_c     25.950(5)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1765.4(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3976
_cell_measurement_theta_min     4.7423
_cell_measurement_theta_max     77.1800
_cell_measurement_temperature     100
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.51
_exptl_crystal_size_mid     0.45
_exptl_crystal_size_min     0.39
_exptl_crystal_density_diffrn     1.318
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     744
_exptl_absorpt_coefficient_mu     0.841
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlisRED; Oxford Diffraction, 2007)
;
_exptl_absorpt_correction_T_min     0.87451
_exptl_absorpt_correction_T_max     1.00000
_exptl_special_details
;
In the absence of anomalous scattering effects Friedel opposites were merged
;
_diffrn_ambient_temperature     100
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_source     'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
                 'Oxford Diffraction Xcalibur with a Ruby (Gemini CCD) detector'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     10.5081
_diffrn_reflns_number     4635
_diffrn_reflns_av_R_equivalents     0.0187
_diffrn_reflns_av_sigmaI/netI     0.0157
_diffrn_reflns_theta_min     5.85
_diffrn_reflns_theta_max     77.38
_diffrn_reflns_theta_full     67.50
_diffrn_measured_fraction_theta_max     0.981
_diffrn_measured_fraction_theta_full     0.990
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     5
_diffrn_reflns_limit_l_min     -32
_diffrn_reflns_limit_l_max     32
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     2130
_reflns_number_gt     2030
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0366
_refine_ls_R_factor_gt     0.0352
_refine_ls_wR_factor_gt     0.1011
_refine_ls_wR_factor_ref     0.1021
_refine_ls_goodness_of_fit_ref     1.060
_refine_ls_restrained_S_all     1.060
_refine_ls_number_reflns     2130
_refine_ls_number_parameters     246
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0683P)²+0.1610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.234
_refine_diff_density_min     -0.160
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.018(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0181 0.0091
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_cell_refinement     'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_reduction     'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL  (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.1649(2) 0.05517(14) 0.09028(5) 0.0436(3) Uani d . 1 . .
    N N1 0.1237(2) 0.36636(17) -0.10832(5) 0.0413(4) Uani d . 1 . .
    C C1 0.1274(2) 0.1882(2) 0.10989(6) 0.0380(4) Uani d . 1 . .
    O O2 0.1203(3) 0.3165(3) 0.26729(6) 0.0857(7) Uani d . 1 . .
    N N2 0.0561(2) 0.15054(16) -0.07628(5) 0.0400(3) Uani d . 1 . .
    H H2A 0.0291 0.0857 -0.0539 0.048 Uiso calc R 1 . .
    C C2 0.0862(2) 0.2957(2) 0.07342(6) 0.0368(4) Uani d . 1 . .
    O O3 0.0958(2) 0.25276(13) 0.02315(4) 0.0436(3) Uani d . 1 . .
    C C3 0.0434(3) 0.4335(2) 0.08910(7) 0.0443(4) Uani d . 1 . .
    H H3 0.0156 0.5040 0.0650 0.053 Uiso calc R 1 . .
    C C4 0.0424(3) 0.4653(2) 0.14156(8) 0.0501(5) Uani d . 1 . .
    H H4 0.0121 0.5574 0.1524 0.060 Uiso calc R 1 . .
    C C5 0.0857(3) 0.3622(3) 0.17741(7) 0.0483(5) Uani d . 1 . .
    C C6 0.1279(3) 0.2223(2) 0.16162(7) 0.0441(4) Uani d . 1 . .
    H H6 0.1561 0.1525 0.1860 0.053 Uiso calc R 1 . .
    C C7 0.2193(3) -0.0543(2) 0.12644(8) 0.0484(5) Uani d . 1 . .
    H H7A 0.1208 -0.0732 0.1506 0.058 Uiso calc R 1 . .
    H H7B 0.3260 -0.0231 0.1457 0.058 Uiso calc R 1 . .
    C C8 0.2631(4) -0.1874(2) 0.09646(11) 0.0656(7) Uani d . 1 . .
    H H8A 0.1546 -0.2210 0.0794 0.098 Uiso calc R 1 . .
    H H8B 0.3073 -0.2602 0.1195 0.098 Uiso calc R 1 . .
    H H8C 0.3554 -0.1661 0.0713 0.098 Uiso calc R 1 . .
    C C9 0.0857(4) 0.3982(3) 0.23244(9) 0.0662(7) Uani d . 1 . .
    H H9 0.0565 0.4922 0.2413 0.079 Uiso calc R 1 . .
    C C10 0.0577(3) 0.35874(19) -0.01518(6) 0.0408(4) Uani d . 1 . .
    H H10A 0.1400 0.4397 -0.0112 0.049 Uiso calc R 1 . .
    H H10B -0.0671 0.3930 -0.0115 0.049 Uiso calc R 1 . .
    C C11 0.0832(2) 0.29187(19) -0.06693(6) 0.0369(4) Uani d . 1 . .
    C C12 0.1204(3) 0.2666(2) -0.14792(7) 0.0408(4) Uani d . 1 . .
    C C13 0.0800(2) 0.1305(2) -0.12853(7) 0.0411(4) Uani d . 1 . .
    C C14 0.0735(3) 0.0092(3) -0.15962(9) 0.0543(5) Uani d . 1 . .
    H H14 0.0505 -0.0814 -0.1461 0.065 Uiso calc R 1 . .
    C C15 0.1030(3) 0.0301(3) -0.21162(9) 0.0644(6) Uani d . 1 . .
    H H15 0.1000 -0.0484 -0.2337 0.077 Uiso calc R 1 . .
    C C16 0.1372(4) 0.1668(3) -0.23188(8) 0.0655(7) Uani d . 1 . .
    H H16 0.1525 0.1772 -0.2673 0.079 Uiso calc R 1 . .
    C C17 0.1488(3) 0.2858(3) -0.20093(7) 0.0541(5) Uani d . 1 . .
    H H17 0.1746 0.3759 -0.2146 0.065 Uiso calc R 1 . .
    O O1W -0.0115(3) -0.06193(16) -0.00113(5) 0.0539(4) Uani d D 1 . .
    H H1W1 -0.080(4) -0.128(3) 0.0094(11) 0.081 Uiso d D 1 . .
    H H1W2 0.025(4) -0.027(3) 0.0264(9) 0.081 Uiso d D 1 . .
    O O2W 0.2184(4) 0.65334(19) -0.13309(7) 0.0814(7) Uani d D 1 . .
    H H2W1 0.266(5) 0.660(4) -0.1614(10) 0.122 Uiso d D 1 . .
    H H2W2 0.206(6) 0.569(2) -0.1259(15) 0.122 Uiso d D 1 . .
    O O3W 0.2942(3) 0.7793(2) -0.04092(7) 0.0720(5) Uani d D 1 . .
    H H3W1 0.272(5) 0.749(4) -0.0708(9) 0.108 Uiso d D 1 . .
    H H3W2 0.198(4) 0.820(4) -0.0315(13) 0.108 Uiso d D 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 C1 . 1.367(2) ?
    O1 C7 . 1.442(2) ?
    N1 C11 . 1.313(2) ?
    N1 C12 . 1.386(2) ?
    C1 C6 . 1.380(2) ?
    C1 C2 . 1.410(2) ?
    O2 C9 . 1.209(4) ?
    N2 C11 . 1.354(2) ?
    N2 C13 . 1.380(2) ?
    N2 H2A . 0.8600 ?
    C2 O3 . 1.3660(19) ?
    C2 C3 . 1.383(3) ?
    O3 C10 . 1.429(2) ?
    C3 C4 . 1.393(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.374(3) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.400(3) ?
    C5 C9 . 1.467(3) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.498(3) ?
    C7 H7A . 0.9700 ?
    C7 H7B . 0.9700 ?
    C8 H8A . 0.9600 ?
    C8 H8B . 0.9600 ?
    C8 H8C . 0.9600 ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.492(2) ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C12 C13 . 1.397(3) ?
    C12 C17 . 1.402(2) ?
    C13 C14 . 1.389(3) ?
    C14 C15 . 1.380(3) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.400(4) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.372(4) ?
    C16 H16 . 0.9300 ?
    C17 H17 . 0.9300 ?
    O1W H1W1 . 0.840(17) ?
    O1W H1W2 . 0.829(17) ?
    O2W H2W1 . 0.815(18) ?
    O2W H2W2 . 0.809(19) ?
    O3W H3W1 . 0.842(18) ?
    O3W H3W2 . 0.832(18) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C1 O1 C7 . . 117.02(14) ?
    C11 N1 C12 . . 104.39(15) ?
    O1 C1 C6 . . 124.79(17) ?
    O1 C1 C2 . . 115.88(14) ?
    C6 C1 C2 . . 119.33(17) ?
    C11 N2 C13 . . 106.84(15) ?
    C11 N2 H2A . . 126.6 ?
    C13 N2 H2A . . 126.6 ?
    O3 C2 C3 . . 124.35(16) ?
    O3 C2 C1 . . 114.97(15) ?
    C3 C2 C1 . . 120.67(16) ?
    C2 O3 C10 . . 116.91(14) ?
    C2 C3 C4 . . 119.09(18) ?
    C2 C3 H3 . . 120.5 ?
    C4 C3 H3 . . 120.5 ?
    C5 C4 C3 . . 120.76(19) ?
    C5 C4 H4 . . 119.6 ?
    C3 C4 H4 . . 119.6 ?
    C4 C5 C6 . . 120.21(17) ?
    C4 C5 C9 . . 119.9(2) ?
    C6 C5 C9 . . 119.8(2) ?
    C1 C6 C5 . . 119.92(19) ?
    C1 C6 H6 . . 120.0 ?
    C5 C6 H6 . . 120.0 ?
    O1 C7 C8 . . 107.84(16) ?
    O1 C7 H7A . . 110.1 ?
    C8 C7 H7A . . 110.1 ?
    O1 C7 H7B . . 110.1 ?
    C8 C7 H7B . . 110.1 ?
    H7A C7 H7B . . 108.5 ?
    C7 C8 H8A . . 109.5 ?
    C7 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C7 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    O2 C9 C5 . . 125.8(3) ?
    O2 C9 H9 . . 117.1 ?
    C5 C9 H9 . . 117.1 ?
    O3 C10 C11 . . 108.28(14) ?
    O3 C10 H10A . . 110.0 ?
    C11 C10 H10A . . 110.0 ?
    O3 C10 H10B . . 110.0 ?
    C11 C10 H10B . . 110.0 ?
    H10A C10 H10B . . 108.4 ?
    N1 C11 N2 . . 113.62(16) ?
    N1 C11 C10 . . 122.95(16) ?
    N2 C11 C10 . . 123.31(15) ?
    N1 C12 C13 . . 110.22(15) ?
    N1 C12 C17 . . 129.7(2) ?
    C13 C12 C17 . . 120.0(2) ?
    N2 C13 C14 . . 132.61(19) ?
    N2 C13 C12 . . 104.93(16) ?
    C14 C13 C12 . . 122.45(17) ?
    C15 C14 C13 . . 116.6(2) ?
    C15 C14 H14 . . 121.7 ?
    C13 C14 H14 . . 121.7 ?
    C14 C15 C16 . . 121.5(2) ?
    C14 C15 H15 . . 119.2 ?
    C16 C15 H15 . . 119.2 ?
    C17 C16 C15 . . 121.76(19) ?
    C17 C16 H16 . . 119.1 ?
    C15 C16 H16 . . 119.1 ?
    C16 C17 C12 . . 117.5(2) ?
    C16 C17 H17 . . 121.2 ?
    C12 C17 H17 . . 121.2 ?
    H1W1 O1W H1W2 . . 102(2) ?
    H2W1 O2W H2W2 . . 109(3) ?
    H3W1 O3W H3W2 . . 105(3) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C7 O1 C1 C6 . . . . -3.9(3) ?
    C7 O1 C1 C2 . . . . 175.99(16) ?
    O1 C1 C2 O3 . . . . -2.2(2) ?
    C6 C1 C2 O3 . . . . 177.71(16) ?
    O1 C1 C2 C3 . . . . 178.95(16) ?
    C6 C1 C2 C3 . . . . -1.1(3) ?
    C3 C2 O3 C10 . . . . -0.3(3) ?
    C1 C2 O3 C10 . . . . -179.14(16) ?
    O3 C2 C3 C4 . . . . -178.37(18) ?
    C1 C2 C3 C4 . . . . 0.4(3) ?
    C2 C3 C4 C5 . . . . 0.9(3) ?
    C3 C4 C5 C6 . . . . -1.3(3) ?
    C3 C4 C5 C9 . . . . 179.4(2) ?
    O1 C1 C6 C5 . . . . -179.41(18) ?
    C2 C1 C6 C5 . . . . 0.7(3) ?
    C4 C5 C6 C1 . . . . 0.5(3) ?
    C9 C5 C6 C1 . . . . 179.83(19) ?
    C1 O1 C7 C8 . . . . -176.90(18) ?
    C4 C5 C9 O2 . . . . 179.5(3) ?
    C6 C5 C9 O2 . . . . 0.2(4) ?
    C2 O3 C10 C11 . . . . 177.64(15) ?
    C12 N1 C11 N2 . . . . 0.8(2) ?
    C12 N1 C11 C10 . . . . -175.35(17) ?
    C13 N2 C11 N1 . . . . -0.3(2) ?
    C13 N2 C11 C10 . . . . 175.87(16) ?
    O3 C10 C11 N1 . . . . -154.73(17) ?
    O3 C10 C11 N2 . . . . 29.4(2) ?
    C11 N1 C12 C13 . . . . -1.1(2) ?
    C11 N1 C12 C17 . . . . 178.2(2) ?
    C11 N2 C13 C14 . . . . 178.3(2) ?
    C11 N2 C13 C12 . . . . -0.4(2) ?
    N1 C12 C13 N2 . . . . 0.9(2) ?
    C17 C12 C13 N2 . . . . -178.49(18) ?
    N1 C12 C13 C14 . . . . -177.95(18) ?
    C17 C12 C13 C14 . . . . 2.7(3) ?
    N2 C13 C14 C15 . . . . 179.3(2) ?
    C12 C13 C14 C15 . . . . -2.2(3) ?
    C13 C14 C15 C16 . . . . -0.1(4) ?
    C14 C15 C16 C17 . . . . 2.1(4) ?
    C15 C16 C17 C12 . . . . -1.6(4) ?
    N1 C12 C17 C16 . . . . -179.9(2) ?
    C13 C12 C17 C16 . . . . -0.7(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N2 H2A O1W . 0.86 1.96 2.822(2) 175.3
    O1W H1W1 O3W 4_455 0.840(17) 1.869(18) 2.703(2) 171(3)
    O1W H1W2 O1 . 0.829(17) 2.092(18) 2.911(2) 170(3)
    O2W H2W1 O2 2_564 0.815(18) 2.040(18) 2.855(2) 178(4)
    O2W H2W2 N1 . 0.809(19) 2.04(2) 2.836(3) 169(5)
    O3W H3W1 O2W . 0.842(18) 1.886(19) 2.721(3) 171(4)
    O3W H3W2 O1W 1_565 0.832(18) 2.045(18) 2.870(3) 171(4)
